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重构分子属性分析流程并更新目录结构

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1. 目录结构调整：
   - 创建scripts目录统一存放分析脚本
   - 保持数据文件在原有目录结构中
   - 生成的CSV文件和PNG图表文件也放在scripts目录下

2. 功能改进：
   - 更新calculate_qed_values.py脚本，添加对参考分子SDF文件的处理
   - 修改analyze_qed_mw_distribution.py脚本，统一使用SDF文件stem名称作为参考分子标识符
   - 改进Vina得分提取逻辑，支持从SDF文件中提取所有构象的得分
   - 完善KDE分布图绘制，确保参考分子在所有图表中显示统一的名称

3. 文档更新：
   - 更新README.md中的目录结构说明
   - 更新命令行和API使用示例
   - 添加详细的使用说明和示例

4. 示例代码：
   - 更新example_api_usage.py以适应新的目录结构和API调用方式
This commit is contained in:
lingyuzeng
2025-08-05 17:00:39 +08:00
parent d68b536aec
commit f6c182f38e
18 changed files with 85692 additions and 32 deletions
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center_y = -9.1
center_z = -0.3
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size_y = 37.6
size_z = 35.2

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